6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile

C25H27N9O2 — CID 89232027

About 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile

6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile (PubChem CID 89232027) has the molecular formula C25H27N9O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
• PubChem CID: 89232027
• Molecular Formula: C25H27N9O2
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.23
• IUPAC Name: 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
• SMILES: Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3N)c2c(=O)n1Cc1cccc(C#N)n1
• InChI: InChI=1S/C25H27N9O2/c1-31-23(35)21-22(24(36)34(31)15-19-9-4-8-18(12-26)29-19)33(13-16-6-2-3-10-20(16)28)25(30-21)32-11-5-7-17(27)14-32/h2-4,6,8-10,17H,5,7,11,13-15,27-28H2,1H3
• InChIKey: PPZABADCLSASFH-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 153.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile?

The IUPAC name of 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile (CID 89232027) is 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile is Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3N)c2c(=O)n1Cc1cccc(C#N)n1.

What is the InChIKey of 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile?

The InChIKey is PPZABADCLSASFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O2/c1-31-23(35)21-22(24(36)34(31)15-19-9-4-8-18(12-26)29-19)33(13-16-6-2-3-10-20(16)28)25(30-21)32-11-5-7-17(27)14-32/h2-4,6,8-10,17H,5,7,11,13-15,27-28H2,1H3.

What are the key properties of 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile?

6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 485.55 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 89232027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).